(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide

C16H22N4O2S — CID 119261454

IUPAC(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O2S/c1-11-14(18-15(21)13(17)9-10-23-3)16(22)20(19(11)2)12-7-5-4-6-8-12/h4-8,13H,9-10,17H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyIWEXFJKPHLXPKL-ZDUSSCGKSA-N
MW334.44 g/mol
LogP1.50
Rot. Bonds6

About (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide (PubChem CID 119261454) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
PubChem CID119261454
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O2S/c1-11-14(18-15(21)13(17)9-10-23-3)16(22)20(19(11)2)12-7-5-4-6-8-12/h4-8,13H,9-10,17H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyIWEXFJKPHLXPKL-ZDUSSCGKSA-N
XLogP1.50
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865
(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 119278200
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 78817663
methyl N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47985884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide (CID 119261454) is (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is IWEXFJKPHLXPKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-14(18-15(21)13(17)9-10-23-3)16(22)20(19(11)2)12-7-5-4-6-8-12/h4-8,13H,9-10,17H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 334.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 119261454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).